(2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol

C20H32O3 — CID 91169835

IUPAC(2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol
SMILESCO[C@H]1C[C@@H](O)C[C@H](CC[C@H]2[C@@H](C)C=CC3=C[C@H](C)CC[C@@H]32)O1
InChIInChI=1S/C20H32O3/c1-13-4-8-19-15(10-13)6-5-14(2)18(19)9-7-17-11-16(21)12-20(22-3)23-17/h5-6,10,13-14,16-21H,4,7-9,11-12H2,1-3H3/t13-,14+,16+,17+,18+,19+,20-/m1/s1
InChIKeyKYDFCZZRWOSEBM-FPZVQRFMSA-N
MW320.47 g/mol
LogP4.07
Rot. Bonds4

About (2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol

(2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol (PubChem CID 91169835) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol.

Molecular Properties

Compound Name(2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol
PubChem CID91169835
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol
SMILESCO[C@H]1C[C@@H](O)C[C@H](CC[C@H]2[C@@H](C)C=CC3=C[C@H](C)CC[C@@H]32)O1
InChIInChI=1S/C20H32O3/c1-13-4-8-19-15(10-13)6-5-14(2)18(19)9-7-17-11-16(21)12-20(22-3)23-17/h5-6,10,13-14,16-21H,4,7-9,11-12H2,1-3H3/t13-,14+,16+,17+,18+,19+,20-/m1/s1
InChIKeyKYDFCZZRWOSEBM-FPZVQRFMSA-N
XLogP4.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol?
The IUPAC name of (2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol (CID 91169835) is (2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol.
What is the SMILES notation for (2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol?
The canonical SMILES for (2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol is CO[C@H]1C[C@@H](O)C[C@H](CC[C@H]2[C@@H](C)C=CC3=C[C@H](C)CC[C@@H]32)O1.
What is the InChIKey of (2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol?
The InChIKey is KYDFCZZRWOSEBM-FPZVQRFMSA-N. The full InChI is InChI=1S/C20H32O3/c1-13-4-8-19-15(10-13)6-5-14(2)18(19)9-7-17-11-16(21)12-20(22-3)23-17/h5-6,10,13-14,16-21H,4,7-9,11-12H2,1-3H3/t13-,14+,16+,17+,18+,19+,20-/m1/s1.
What are the key properties of (2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol?
(2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol has a molecular weight of 320.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-ol is sourced from PubChem (CID 91169835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).